Compound Detail
CHEMBL68715
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O=C1C=C[C@@]2([N+](=O)[O-])C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL68715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXCTWWBMCITXIY-FOCMDNRUSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
1.59
ALogP
6
HBA
1
HBD
92.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | IC50 | 7.38 | 7.38 | 41.2 | 1 |
| Mus musculus CHEMBL375 | IC50 | 6.48 | 6.36 | 330.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 4.44 | nM | Cavia porcellus |
| Ke | 14.9 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | IC50 | = | 41.2 | nM | 7.38 | Opioid agonistic activity was measured in guinea pig ileum | 7205890 |
| Mus musculus | IC50 | = | 330.0 | nM | 6.48 | Opioid agonistic activity was measured in mouse vas deferens | 7205890 |
| Mus musculus | IC50 | = | 580.0 | nM | 6.24 | Opioid agonistic activity was measured in mouse vas deferens. | 7205890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7205890 | 10.1021/jm00134a018 | Mus musculus | 3 |
| 7205890 | 10.1021/jm00134a018 | Cavia porcellus | 1 |
| 7205890 | 10.1021/jm00134a018 | Opioid receptors; mu & kappa | 1 |
Data from ChEMBL 36 via Core Engine